Inupadenant (C25H26F2N8O4S2)

Structural Information

Molecular Formula

SMILES

C[S@](=O)CCOC1=C(C=C(C(=C1)N2CCN(CC2)CCN3C4=C(C5=NC(=NN5C(=N4)N)C6=CC=CO6)SC3=O)F)F

InChI

InChI=1S/C25H26F2N8O4S2/c1-41(37)12-11-39-19-14-17(15(26)13-16(19)27)33-7-4-32(5-8-33)6-9-34-22-20(40-25(34)36)23-29-21(18-3-2-10-38-18)31-35(23)24(28)30-22/h2-3,10,13-14H,4-9,11-12H2,1H3,(H2,28,30)/t41-/m0/s1

InChIKey

QYCCLUSYHJXDEX-RWYGWLOXSA-N

Compound name

7-amino-10-[2-[4-[2,4-difluoro-5-[2-[(S)-methylsulfinyl]ethoxy]phenyl]piperazin-1-yl]ethyl]-4-(furan-2-yl)-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-11-one

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	605.155876	229.1
[M+Na]+	627.137818	242.0
[M-H]-	603.141324	236.4
[M+NH4]+	622.182423	230.5
[M+K]+	643.111758	235.2
[M+H-H2O]+	587.145860	222.1
[M+HCOO]-	649.146801	233.2
[M+CH3COO]-	663.162451	235.5
[M+Na-2H]-	625.123266	221.4
[M]+	604.14805142	237.9
[M]-	604.14914858	237.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

605.155876

229.1

[M+Na]+

627.137818

242.0

[M-H]-

603.141324

236.4

[M+NH4]+

622.182423

230.5

[M+K]+

643.111758

235.2

[M+H-H2O]+

587.145860

222.1

[M+HCOO]-

649.146801

233.2

[M+CH3COO]-

663.162451

235.5

[M+Na-2H]-

625.123266

221.4

[M]+

604.14805142

237.9

[M]-

604.14914858

237.9

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Inupadenant

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe